[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone

C22H22ClFN4O — CID 67247043

IUPAC[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESNCCc1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O/c23-19-14-16(7-8-25)21(20-18(19)2-1-9-26-20)27-10-12-28(13-11-27)22(29)15-3-5-17(24)6-4-15/h1-6,9,14H,7-8,10-13,25H2
InChIKeyZAJGIYDSYVHLLJ-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.49
Rot. Bonds4

About [4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone

[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 67247043) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is [4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
PubChem CID67247043
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESNCCc1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O/c23-19-14-16(7-8-25)21(20-18(19)2-1-9-26-20)27-10-12-28(13-11-27)22(29)15-3-5-17(24)6-4-15/h1-6,9,14H,7-8,10-13,25H2
InChIKeyZAJGIYDSYVHLLJ-UHFFFAOYSA-N
XLogP3.49
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-phenylmethanone
CID 67247122
[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 67247481
[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 67247684
2-(5-chloro-8-piperidin-1-ylquinolin-7-yl)ethanamine
CID 173056499
2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde
CID 87323983
1-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]-4-phenylpiperidin-4-ol
CID 67248520
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
2-[5-chloro-8-(3-methoxypiperidin-1-yl)quinolin-7-yl]ethanamine
CID 67247130
[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 50882847
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
[4-(6,8-dichloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 83282805
[4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78898172

Frequently Asked Questions

What is the IUPAC name of [4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone (CID 67247043) is [4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone is NCCc1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is ZAJGIYDSYVHLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c23-19-14-16(7-8-25)21(20-18(19)2-1-9-26-20)27-10-12-28(13-11-27)22(29)15-3-5-17(24)6-4-15/h1-6,9,14H,7-8,10-13,25H2.
What are the key properties of [4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone?
[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 412.90 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 67247043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).